AIP Publishing

TABLE I.

Distances between fluorine and hydrogen atoms and F–H–F angles within the bifluoride anion in the gas phase, as well as Pnma HF at 300 GPa, and their corresponding crystal orbital Hamilton populations integrated to the Fermi level (-iCOHP). These same quantities are given for the bifluoride ions present within the Li–F–H phases at 300 GPa.

			Bond	−iCOHP
	Distance (Å)		angles (°)	(eV/bond)
System	F1–H	F2–H	F–H–F	F1–H	F2–H
(F–H–F)⁻	1.160	1.160	180.0	3.61	3.61
HF	1.047	1.048	175.3	7.46	7.09
LiF₂H^a	1.037	1.037	180.0	6.89	6.89
LiF₂H^a	1.034	1.067	165.3	7.10	6.33
Li₃F₄H	1.041	1.041	180.0	6.95	6.95
LiF₄H₄	1.035	1.042	175.5	7.33	7.06
Li₂F₃H	1.041	1.041	180.0	6.96	6.96
LiF₃H	1.014	1.079	180.0	7.81	6.22

			Bond	−iCOHP
	Distance (Å)		angles (°)	(eV/bond)
System	F1–H	F2–H	F–H–F	F1–H	F2–H
(F–H–F)⁻	1.160	1.160	180.0	3.61	3.61
HF	1.047	1.048	175.3	7.46	7.09
LiF₂H^a	1.037	1.037	180.0	6.89	6.89
LiF₂H^a	1.034	1.067	165.3	7.10	6.33
Li₃F₄H	1.041	1.041	180.0	6.95	6.95
LiF₄H₄	1.035	1.042	175.5	7.33	7.06
Li₂F₃H	1.041	1.041	180.0	6.96	6.96
LiF₃H	1.014	1.079	180.0	7.81	6.22

^a

Linear and bent bifluoride anions are present in this phase.